Coaxial cross-diffusion through carbon nantoubes

Autores
Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic nanotube cavities, the equilibrium concentrations contrast sharply to those observed at the reservoirs, with a clear enhancement of ACN, in detriment of W. From the dynamical side, the relaxation involves three well-differentiated stages; the first one corresponds to the equilibration of individual concentrations within the nanotubes. An intermediate interval with Fickian characteristics follows, during which the overall transport can be cast in terms of coaxial opposite fluxes, with a central water domain segregated from an external ACN shell, in close contact with the tube walls. We also found evidence of a third, much slower, mechanism to reach equilibration, which involves structural modifications of tightly bound solvation shells, in close contact with the nanotube rims.
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Universidad Nacional de San Martín; Argentina
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Universidad Nacional de San Martín; Argentina
Fil: Laria, Daniel Hector. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Materia
Carbon Nanotubes
Membranes
Concentration Fluctuations
Relaxation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/75374
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Coaxial cross-diffusion through carbon nantoubesRodriguez, JavierElola, Maria DoloresLaria, Daniel HectorCarbon NanotubesMembranesConcentration FluctuationsRelaxationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic nanotube cavities, the equilibrium concentrations contrast sharply to those observed at the reservoirs, with a clear enhancement of ACN, in detriment of W. From the dynamical side, the relaxation involves three well-differentiated stages; the first one corresponds to the equilibration of individual concentrations within the nanotubes. An intermediate interval with Fickian characteristics follows, during which the overall transport can be cast in terms of coaxial opposite fluxes, with a central water domain segregated from an external ACN shell, in close contact with the tube walls. We also found evidence of a third, much slower, mechanism to reach equilibration, which involves structural modifications of tightly bound solvation shells, in close contact with the nanotube rims.Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Universidad Nacional de San Martín; ArgentinaFil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Universidad Nacional de San Martín; ArgentinaFil: Laria, Daniel Hector. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); ArgentinaAmerican Chemical Society2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/75374Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector; Coaxial cross-diffusion through carbon nantoubes; American Chemical Society; Journal of Physical Chemistry B; 113; 45; 12-2009; 14844-148481520-6106CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp908971binfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp908971binfo:eu-repo/semantics/altIdentifier/pmid/19842653info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:57:18Zoai:ri.conicet.gov.ar:11336/75374instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:57:19.028CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Coaxial cross-diffusion through carbon nantoubes
title Coaxial cross-diffusion through carbon nantoubes
spellingShingle Coaxial cross-diffusion through carbon nantoubes
Rodriguez, Javier
Carbon Nanotubes
Membranes
Concentration Fluctuations
Relaxation
title_short Coaxial cross-diffusion through carbon nantoubes
title_full Coaxial cross-diffusion through carbon nantoubes
title_fullStr Coaxial cross-diffusion through carbon nantoubes
title_full_unstemmed Coaxial cross-diffusion through carbon nantoubes
title_sort Coaxial cross-diffusion through carbon nantoubes
dc.creator.none.fl_str_mv Rodriguez, Javier
Elola, Maria Dolores
Laria, Daniel Hector
author Rodriguez, Javier
author_facet Rodriguez, Javier
Elola, Maria Dolores
Laria, Daniel Hector
author_role author
author2 Elola, Maria Dolores
Laria, Daniel Hector
author2_role author
author
dc.subject.none.fl_str_mv Carbon Nanotubes
Membranes
Concentration Fluctuations
Relaxation
topic Carbon Nanotubes
Membranes
Concentration Fluctuations
Relaxation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic nanotube cavities, the equilibrium concentrations contrast sharply to those observed at the reservoirs, with a clear enhancement of ACN, in detriment of W. From the dynamical side, the relaxation involves three well-differentiated stages; the first one corresponds to the equilibration of individual concentrations within the nanotubes. An intermediate interval with Fickian characteristics follows, during which the overall transport can be cast in terms of coaxial opposite fluxes, with a central water domain segregated from an external ACN shell, in close contact with the tube walls. We also found evidence of a third, much slower, mechanism to reach equilibration, which involves structural modifications of tightly bound solvation shells, in close contact with the nanotube rims.
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Universidad Nacional de San Martín; Argentina
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Universidad Nacional de San Martín; Argentina
Fil: Laria, Daniel Hector. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
description We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic nanotube cavities, the equilibrium concentrations contrast sharply to those observed at the reservoirs, with a clear enhancement of ACN, in detriment of W. From the dynamical side, the relaxation involves three well-differentiated stages; the first one corresponds to the equilibration of individual concentrations within the nanotubes. An intermediate interval with Fickian characteristics follows, during which the overall transport can be cast in terms of coaxial opposite fluxes, with a central water domain segregated from an external ACN shell, in close contact with the tube walls. We also found evidence of a third, much slower, mechanism to reach equilibration, which involves structural modifications of tightly bound solvation shells, in close contact with the nanotube rims.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/75374
Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector; Coaxial cross-diffusion through carbon nantoubes; American Chemical Society; Journal of Physical Chemistry B; 113; 45; 12-2009; 14844-14848
1520-6106
CONICET Digital
CONICET
url http://hdl.handle.net/11336/75374
identifier_str_mv Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector; Coaxial cross-diffusion through carbon nantoubes; American Chemical Society; Journal of Physical Chemistry B; 113; 45; 12-2009; 14844-14848
1520-6106
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp908971b
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp908971b
info:eu-repo/semantics/altIdentifier/pmid/19842653
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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